1-(1-benzyl-5-methylsulfinylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

C28H35NO3S — CID 23046291

IUPAC1-(1-benzyl-5-methylsulfinylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCS(=O)c1cc(C(=O)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cn1Cc1ccccc1
InChIInChI=1S/C28H35NO3S/c1-27(2,3)22-13-20(14-23(26(22)31)28(4,5)6)15-24(30)21-16-25(33(7)32)29(18-21)17-19-11-9-8-10-12-19/h8-14,16,18,31H,15,17H2,1-7H3
InChIKeyBUBAQEPFJBUFLP-UHFFFAOYSA-N
MW465.66 g/mol
LogP6.00
Rot. Bonds6

About 1-(1-benzyl-5-methylsulfinylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

1-(1-benzyl-5-methylsulfinylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 23046291) has the molecular formula C28H35NO3S and a molecular weight of 465.66 g/mol. Its IUPAC name is 1-(1-benzyl-5-methylsulfinylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-(1-benzyl-5-methylsulfinylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
PubChem CID23046291
Molecular FormulaC28H35NO3S
Molecular Weight465.66 g/mol
Exact Mass465.23
IUPAC Name1-(1-benzyl-5-methylsulfinylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCS(=O)c1cc(C(=O)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cn1Cc1ccccc1
InChIInChI=1S/C28H35NO3S/c1-27(2,3)22-13-20(14-23(26(22)31)28(4,5)6)15-24(30)21-16-25(33(7)32)29(18-21)17-19-11-9-8-10-12-19/h8-14,16,18,31H,15,17H2,1-7H3
InChIKeyBUBAQEPFJBUFLP-UHFFFAOYSA-N
XLogP6.00
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-5-methylsulfinylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The IUPAC name of 1-(1-benzyl-5-methylsulfinylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 23046291) is 1-(1-benzyl-5-methylsulfinylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-(1-benzyl-5-methylsulfinylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The canonical SMILES for 1-(1-benzyl-5-methylsulfinylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is CS(=O)c1cc(C(=O)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cn1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-5-methylsulfinylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The InChIKey is BUBAQEPFJBUFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO3S/c1-27(2,3)22-13-20(14-23(26(22)31)28(4,5)6)15-24(30)21-16-25(33(7)32)29(18-21)17-19-11-9-8-10-12-19/h8-14,16,18,31H,15,17H2,1-7H3.
What are the key properties of 1-(1-benzyl-5-methylsulfinylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
1-(1-benzyl-5-methylsulfinylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 465.66 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-5-methylsulfinylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 23046291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).